Information card for entry 7221812

Structure parameters

• Formula: C41 H39 N5
• Calculated formula: C41 H39 N5
• SMILES: n1c(ccc2c1c1nc(ccc1c1nc(n(c21)CCCCCCCC)c1ccc(n2c3ccccc3c3ccccc23)cc1)C)C
• Title of publication: Heteroleptic copper(i) sensitizers with one versus two hole-transporting units in functionalized 2,9-dimethyl-1,10-phenanthroline ancillary ligands
• Authors of publication: Fürer, Sebastian O.; Bozic-Weber, Biljana; Neuburger, Markus; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 85
• Pages of publication: 69430
• a: 11.7635 ± 0.0014 Å
• b: 11.8126 ± 0.0014 Å
• c: 12.2155 ± 0.0014 Å
• α: 72.343 ± 0.004°
• β: 86.285 ± 0.004°
• γ: 83.168 ± 0.004°
• Cell volume: 1605.2 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No